smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cnc(C)[nH]2)C1 ZINC000328606269 569418395 /nfs/dbraw/zinc/41/83/95/569418395.db2.gz QWLRYYAOLIPVOP-MRXNPFEDSA-N 0 1 406.490 3.248 10 30 HGEEMN COCCNC(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 ZINC000328605620 569418147 /nfs/dbraw/zinc/41/81/47/569418147.db2.gz OEOLILFHWRNXSF-ZDUSSCGKSA-N 0 1 419.551 3.135 10 30 HGEEMN C=CCN(Cc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043123172 568880541 /nfs/dbraw/zinc/88/05/41/568880541.db2.gz DYIUIAJZZHPMBD-OAQYLSRUSA-N 0 1 402.420 3.271 10 30 HGEEMN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)NCC(C)(C)c2cccs2)C1 ZINC000328604813 569417663 /nfs/dbraw/zinc/41/76/63/569417663.db2.gz LDFDCUHCAJSOKS-CQSZACIVSA-N 0 1 403.552 3.244 10 30 HGEEMN C=CCC[C@@H](O)CN[C@@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160821 518721526 /nfs/dbraw/zinc/72/15/26/518721526.db2.gz HXWXEHPPKPZXHP-CRAIPNDOSA-N 0 1 405.495 3.376 10 30 HGEEMN C=CCN(Cc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043123173 568880628 /nfs/dbraw/zinc/88/06/28/568880628.db2.gz DYIUIAJZZHPMBD-NRFANRHFSA-N 0 1 402.420 3.271 10 30 HGEEMN COCCNC(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 ZINC000328608299 569419448 /nfs/dbraw/zinc/41/94/48/569419448.db2.gz YPURKZKAKZWJPV-CYBMUJFWSA-N 0 1 414.437 3.266 10 30 HGEEMN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)cc(Br)c1O ZINC000048547344 519366199 /nfs/dbraw/zinc/36/61/99/519366199.db2.gz XHORKLOKPZUFSM-LLVKDONJSA-N 0 1 420.126 3.299 10 30 HGEEMN C=CCN(Cc1cccc(F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015852 568880559 /nfs/dbraw/zinc/88/05/59/568880559.db2.gz HVGVWTUVQVPWKH-OAQYLSRUSA-N 0 1 402.420 3.271 10 30 HGEEMN COCCNC(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 ZINC000328608302 569419373 /nfs/dbraw/zinc/41/93/73/569419373.db2.gz YPURKZKAKZWJPV-ZDUSSCGKSA-N 0 1 414.437 3.266 10 30 HGEEMN CSc1cc2c(cc1NC(=O)N1CCC[C@H](c3[nH]ncc3C(N)=O)C1)OCCO2 ZINC000328603925 569417178 /nfs/dbraw/zinc/41/71/78/569417178.db2.gz HKYMRTKGDBTXLI-NSHDSACASA-N 0 1 417.491 3.211 10 30 HGEEMN NC(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1 ZINC000328606514 569418590 /nfs/dbraw/zinc/41/85/90/569418590.db2.gz RWJQIHQMSJTXIB-SNVBAGLBSA-N 0 1 412.372 3.054 10 30 HGEEMN C=CCOC[C@H](O)CN[C@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155241 518995524 /nfs/dbraw/zinc/99/55/24/518995524.db2.gz CXVQFWZHTRFALX-CVEARBPZSA-N 0 1 410.312 3.349 10 30 HGEEMN C=CCOC[C@@H](O)CN[C@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155235 121258297 /nfs/dbraw/zinc/25/82/97/121258297.db2.gz CXVQFWZHTRFALX-HOTGVXAUSA-N 0 1 410.312 3.349 10 30 HGEEMN CC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)cc(Br)c1O ZINC000048547342 519367071 /nfs/dbraw/zinc/36/70/71/519367071.db2.gz XHORKLOKPZUFSM-NSHDSACASA-N 0 1 420.126 3.299 10 30 HGEEMN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(N(C)C)cc1 ZINC000033380571 520784581 /nfs/dbraw/zinc/78/45/81/520784581.db2.gz CNTUGGQQYWFDAI-ZHZULCJRSA-N 0 1 419.507 3.137 10 30 HGEEMN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)NCC(C)(C)c2cccs2)C1 ZINC000328604812 569417728 /nfs/dbraw/zinc/41/77/28/569417728.db2.gz LDFDCUHCAJSOKS-AWEZNQCLSA-N 0 1 403.552 3.244 10 30 HGEEMN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1[nH]nc3ccccc31)C2 ZINC000097088630 568713977 /nfs/dbraw/zinc/71/39/77/568713977.db2.gz PVCMYQISFZAYFO-QHCPKHFHSA-N 0 1 418.501 3.120 10 30 HGEEMN COCCNC(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 ZINC000328605619 569418128 /nfs/dbraw/zinc/41/81/28/569418128.db2.gz OEOLILFHWRNXSF-CYBMUJFWSA-N 0 1 419.551 3.135 10 30 HGEEMN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cnc(C)[nH]2)C1 ZINC000328606268 569418414 /nfs/dbraw/zinc/41/84/14/569418414.db2.gz QWLRYYAOLIPVOP-INIZCTEOSA-N 0 1 406.490 3.248 10 30 HGEEMN NC(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1 ZINC000328606512 569418541 /nfs/dbraw/zinc/41/85/41/569418541.db2.gz RWJQIHQMSJTXIB-JTQLQIEISA-N 0 1 412.372 3.054 10 30 HGEEMN Cc1nc(SCC(N)=O)c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1 ZINC000008662649 571099592 /nfs/dbraw/zinc/09/95/92/571099592.db2.gz AQPARHARJXPBGB-UHFFFAOYSA-N 0 1 418.316 3.335 10 30 HGEEMN C=CCN(C[C@H](O)COCc1ccco1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146669 518777239 /nfs/dbraw/zinc/77/72/39/518777239.db2.gz IRDYYLGWCOZCJM-AZUAARDMSA-N 0 1 404.894 3.492 10 30 HGEEMN C=CCN(C[C@H](O)COCc1ccco1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146668 518777177 /nfs/dbraw/zinc/77/71/77/518777177.db2.gz IRDYYLGWCOZCJM-ICSRJNTNSA-N 0 1 404.894 3.492 10 30 HGEEMN C=CCN(Cc1cccc(F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015856 568880608 /nfs/dbraw/zinc/88/06/08/568880608.db2.gz HVGVWTUVQVPWKH-NRFANRHFSA-N 0 1 402.420 3.271 10 30 HGEEMN C=CCC[C@H](O)CN[C@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160824 518728953 /nfs/dbraw/zinc/72/89/53/518728953.db2.gz HXWXEHPPKPZXHP-YJBOKZPZSA-N 0 1 405.495 3.376 10 30 HGEEMN C=CCOC[C@H](O)CN[C@@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155245 518995778 /nfs/dbraw/zinc/99/57/78/518995778.db2.gz CXVQFWZHTRFALX-HZPDHXFCSA-N 0 1 410.312 3.349 10 30 HGEEMN C=CCC[C@H](O)CN[C@@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160829 518728762 /nfs/dbraw/zinc/72/87/62/518728762.db2.gz HXWXEHPPKPZXHP-MAUKXSAKSA-N 0 1 405.495 3.376 10 30 HGEEMN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1[nH]nc3ccccc31)C2 ZINC000097088627 568714033 /nfs/dbraw/zinc/71/40/33/568714033.db2.gz PVCMYQISFZAYFO-HSZRJFAPSA-N 0 1 418.501 3.120 10 30 HGEEMN C=CCOC[C@@H](O)CN[C@@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155238 121258231 /nfs/dbraw/zinc/25/82/31/121258231.db2.gz CXVQFWZHTRFALX-JKSUJKDBSA-N 0 1 410.312 3.349 10 30 HGEEMN C=CCC[C@@H](O)CN[C@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160817 518720062 /nfs/dbraw/zinc/72/00/62/518720062.db2.gz HXWXEHPPKPZXHP-QAPCUYQASA-N 0 1 405.495 3.376 10 30 HGEEMN CSc1cc2c(cc1NC(=O)N1CCC[C@@H](c3[nH]ncc3C(N)=O)C1)OCCO2 ZINC000328603922 569417148 /nfs/dbraw/zinc/41/71/48/569417148.db2.gz HKYMRTKGDBTXLI-LLVKDONJSA-N 0 1 417.491 3.211 10 30 HGEEMN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(CCOc2ccccc2C#N)CC1 ZINC000583615897 560776336 /nfs/dbraw/zinc/77/63/36/560776336.db2.gz KLIKPJJCRZOSGR-LJQANCHMSA-N 0 1 412.490 3.199 10 30 HGEEMN